N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide

C20H20N4O3 — CID 72772160

IUPACN-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide
SMILESCn1c(CNC(=O)Cc2ccccc2)nc2cc(C=CC(=O)NO)ccc21
InChIInChI=1S/C20H20N4O3/c1-24-17-9-7-15(8-10-19(25)23-27)11-16(17)22-18(24)13-21-20(26)12-14-5-3-2-4-6-14/h2-11,27H,12-13H2,1H3,(H,21,26)(H,23,25)
InChIKeyZTEWLNVHEKBAEG-UHFFFAOYSA-N
MW364.41 g/mol
LogP1.95
Rot. Bonds6

About N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide

N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide (PubChem CID 72772160) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide
PubChem CID72772160
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC NameN-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide
SMILESCn1c(CNC(=O)Cc2ccccc2)nc2cc(C=CC(=O)NO)ccc21
InChIInChI=1S/C20H20N4O3/c1-24-17-9-7-15(8-10-19(25)23-27)11-16(17)22-18(24)13-21-20(26)12-14-5-3-2-4-6-14/h2-11,27H,12-13H2,1H3,(H,21,26)(H,23,25)
InChIKeyZTEWLNVHEKBAEG-UHFFFAOYSA-N
XLogP1.95
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-hydroxy-3-[1-methyl-2-(3-phenylpropyl)benzimidazol-5-yl]prop-2-enamide
CID 11186705
(E)-N-hydroxy-3-[1-(2-methylpropyl)-2-(4-phenylbutyl)benzimidazol-5-yl]prop-2-enamide
CID 58816194
(E)-3-[2-[[benzyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-1-methylbenzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 59529003
3-(1,2-dimethylbenzimidazol-5-yl)-N-hydroxyprop-2-enamide
CID 72969789
(E)-3-[1-[2,2-dimethyl-3-(methylamino)propyl]-2-(2-phenylethyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 89061370
N-[(1-methylbenzimidazol-2-yl)methyl]-3-[(2-phenylacetyl)amino]propanamide
CID 134012185
(E)-N-hydroxy-3-[1-methyl-3-[(2-phenylethylamino)methyl]indol-5-yl]prop-2-enamide
CID 11857024
N-hydroxy-3-[1-(3-hydroxypropyl)-2-(phenylmethoxymethyl)benzimidazol-5-yl]prop-2-enamide
CID 72757507
(E)-N-hydroxy-3-[1-methyl-2-[[[(4S)-4-methylcyclohexa-1,5-dien-1-yl]methylamino]methyl]benzimidazol-5-yl]prop-2-enamide
CID 89061406
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyrrolidin-1-ylethyl)benzimidazol-5-yl]prop-2-enamide;hydrochloride
CID 44564678
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(2-pyridin-3-ylethyl)benzimidazol-5-yl]prop-2-enamide
CID 11750273
(E)-N-hydroxy-3-[2-(2-phenylethyl)-1-(3-pyrrolidin-1-ylpropyl)benzimidazol-5-yl]prop-2-enamide
CID 11452842

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide?
The IUPAC name of N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide (CID 72772160) is N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide.
What is the SMILES notation for N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide?
The canonical SMILES for N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide is Cn1c(CNC(=O)Cc2ccccc2)nc2cc(C=CC(=O)NO)ccc21.
What is the InChIKey of N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide?
The InChIKey is ZTEWLNVHEKBAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-24-17-9-7-15(8-10-19(25)23-27)11-16(17)22-18(24)13-21-20(26)12-14-5-3-2-4-6-14/h2-11,27H,12-13H2,1H3,(H,21,26)(H,23,25).
What are the key properties of N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide?
N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide has a molecular weight of 364.41 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[1-methyl-2-[[(2-phenylacetyl)amino]methyl]benzimidazol-5-yl]prop-2-enamide is sourced from PubChem (CID 72772160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).